N-[2-methyl-1-[[4-(trifluoromethyl)-3-pyridinyl]oxy]propan-2-yl]-1,4-oxazepane-6-carboxamide

C16H22F3N3O3 — CID 121346654

IUPACN-[2-methyl-1-[[4-(trifluoromethyl)-3-pyridinyl]oxy]propan-2-yl]-1,4-oxazepane-6-carboxamide
SMILESCC(C)(COc1cnccc1C(F)(F)F)NC(=O)C1CNCCOC1
InChIInChI=1S/C16H22F3N3O3/c1-15(2,22-14(23)11-7-21-5-6-24-9-11)10-25-13-8-20-4-3-12(13)16(17,18)19/h3-4,8,11,21H,5-7,9-10H2,1-2H3,(H,22,23)
InChIKeySZKJVFRGEJBBRN-UHFFFAOYSA-N
MW361.36 g/mol
LogP1.61
Rot. Bonds5

About N-[2-methyl-1-[[4-(trifluoromethyl)-3-pyridinyl]oxy]propan-2-yl]-1,4-oxazepane-6-carboxamide

N-[2-methyl-1-[[4-(trifluoromethyl)-3-pyridinyl]oxy]propan-2-yl]-1,4-oxazepane-6-carboxamide (PubChem CID 121346654) has the molecular formula C16H22F3N3O3 and a molecular weight of 361.36 g/mol. Its IUPAC name is N-[2-methyl-1-[[4-(trifluoromethyl)-3-pyridinyl]oxy]propan-2-yl]-1,4-oxazepane-6-carboxamide.

Molecular Properties

Compound NameN-[2-methyl-1-[[4-(trifluoromethyl)-3-pyridinyl]oxy]propan-2-yl]-1,4-oxazepane-6-carboxamide
PubChem CID121346654
Molecular FormulaC16H22F3N3O3
Molecular Weight361.36 g/mol
Exact Mass361.16
IUPAC NameN-[2-methyl-1-[[4-(trifluoromethyl)-3-pyridinyl]oxy]propan-2-yl]-1,4-oxazepane-6-carboxamide
SMILESCC(C)(COc1cnccc1C(F)(F)F)NC(=O)C1CNCCOC1
InChIInChI=1S/C16H22F3N3O3/c1-15(2,22-14(23)11-7-21-5-6-24-9-11)10-25-13-8-20-4-3-12(13)16(17,18)19/h3-4,8,11,21H,5-7,9-10H2,1-2H3,(H,22,23)
InChIKeySZKJVFRGEJBBRN-UHFFFAOYSA-N
XLogP1.61
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.36
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-1-[[4-(trifluoromethyl)-3-pyridinyl]oxy]propan-2-yl]-1,4-oxazepane-6-carboxamide?
The IUPAC name of N-[2-methyl-1-[[4-(trifluoromethyl)-3-pyridinyl]oxy]propan-2-yl]-1,4-oxazepane-6-carboxamide (CID 121346654) is N-[2-methyl-1-[[4-(trifluoromethyl)-3-pyridinyl]oxy]propan-2-yl]-1,4-oxazepane-6-carboxamide.
What is the SMILES notation for N-[2-methyl-1-[[4-(trifluoromethyl)-3-pyridinyl]oxy]propan-2-yl]-1,4-oxazepane-6-carboxamide?
The canonical SMILES for N-[2-methyl-1-[[4-(trifluoromethyl)-3-pyridinyl]oxy]propan-2-yl]-1,4-oxazepane-6-carboxamide is CC(C)(COc1cnccc1C(F)(F)F)NC(=O)C1CNCCOC1.
What is the InChIKey of N-[2-methyl-1-[[4-(trifluoromethyl)-3-pyridinyl]oxy]propan-2-yl]-1,4-oxazepane-6-carboxamide?
The InChIKey is SZKJVFRGEJBBRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3N3O3/c1-15(2,22-14(23)11-7-21-5-6-24-9-11)10-25-13-8-20-4-3-12(13)16(17,18)19/h3-4,8,11,21H,5-7,9-10H2,1-2H3,(H,22,23).
What are the key properties of N-[2-methyl-1-[[4-(trifluoromethyl)-3-pyridinyl]oxy]propan-2-yl]-1,4-oxazepane-6-carboxamide?
N-[2-methyl-1-[[4-(trifluoromethyl)-3-pyridinyl]oxy]propan-2-yl]-1,4-oxazepane-6-carboxamide has a molecular weight of 361.36 g/mol, XLogP of 1.61, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-1-[[4-(trifluoromethyl)-3-pyridinyl]oxy]propan-2-yl]-1,4-oxazepane-6-carboxamide is sourced from PubChem (CID 121346654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).